The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues
The derivatives of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) are pivotal ingredients for a large number of functional, stimuli-responsive materials and therapeutic molecules based on their photophysical properties, and there is a urgent need to understand and predict their optical traits p...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-03-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/6/1780 |
| _version_ | 1797540443805712384 |
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| author | Adrien Schlachter Alexandre Fleury Kevin Tanner Armand Soldera Benoit Habermeyer Roger Guilard Pierre D. Harvey |
| author_facet | Adrien Schlachter Alexandre Fleury Kevin Tanner Armand Soldera Benoit Habermeyer Roger Guilard Pierre D. Harvey |
| author_sort | Adrien Schlachter |
| collection | DOAJ |
| description | The derivatives of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) are pivotal ingredients for a large number of functional, stimuli-responsive materials and therapeutic molecules based on their photophysical properties, and there is a urgent need to understand and predict their optical traits prior to investing a large amount of resources in preparing them. Density functional theory (DFT) and time-dependent DFT (TDDFT) computations were performed to calculate the excitation energies of the lowest-energy singlet excited state of a large series of common BODIPY derivatives employing various functional aiming at the best possible combination providing the least deviations from the experimental values. Using the common “fudge” correction, a series of combinations was investigated, and a methodology is proposed offering equal or better performances than what is reported in the literature. |
| first_indexed | 2024-03-10T13:01:13Z |
| format | Article |
| id | doaj.art-ad02fa95fdad448fa8b90228dc2b45a0 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T13:01:13Z |
| publishDate | 2021-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-ad02fa95fdad448fa8b90228dc2b45a02023-11-21T11:31:21ZengMDPI AGMolecules1420-30492021-03-01266178010.3390/molecules26061780The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge ContinuesAdrien Schlachter0Alexandre Fleury1Kevin Tanner2Armand Soldera3Benoit Habermeyer4Roger Guilard5Pierre D. Harvey6Département de Chimie, Université de Sherbrooke, 25000, Boul. de l’Université, Sherbrooke, QC J1K 2R1, CanadaDépartement de Chimie, Université de Sherbrooke, 25000, Boul. de l’Université, Sherbrooke, QC J1K 2R1, CanadaDépartement de Chimie, Université de Sherbrooke, 25000, Boul. de l’Université, Sherbrooke, QC J1K 2R1, CanadaDépartement de Chimie, Université de Sherbrooke, 25000, Boul. de l’Université, Sherbrooke, QC J1K 2R1, CanadaPorphyChem Porphyrin Chemicals & Engineering, 21000 Dijon, FrancePorphyChem Porphyrin Chemicals & Engineering, 21000 Dijon, FranceDépartement de Chimie, Université de Sherbrooke, 25000, Boul. de l’Université, Sherbrooke, QC J1K 2R1, CanadaThe derivatives of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) are pivotal ingredients for a large number of functional, stimuli-responsive materials and therapeutic molecules based on their photophysical properties, and there is a urgent need to understand and predict their optical traits prior to investing a large amount of resources in preparing them. Density functional theory (DFT) and time-dependent DFT (TDDFT) computations were performed to calculate the excitation energies of the lowest-energy singlet excited state of a large series of common BODIPY derivatives employing various functional aiming at the best possible combination providing the least deviations from the experimental values. Using the common “fudge” correction, a series of combinations was investigated, and a methodology is proposed offering equal or better performances than what is reported in the literature.https://www.mdpi.com/1420-3049/26/6/1780BODIPYDFTTDFT |
| spellingShingle | Adrien Schlachter Alexandre Fleury Kevin Tanner Armand Soldera Benoit Habermeyer Roger Guilard Pierre D. Harvey The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues Molecules BODIPY DFT TDFT |
| title | The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues |
| title_full | The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues |
| title_fullStr | The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues |
| title_full_unstemmed | The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues |
| title_short | The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues |
| title_sort | tddft excitation energies of the bodipys the dft and tddft challenge continues |
| topic | BODIPY DFT TDFT |
| url | https://www.mdpi.com/1420-3049/26/6/1780 |
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